N-(5-fluoro-2-methylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C26H25FN4O3S — CID 43869473

IUPACN-(5-fluoro-2-methylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccccc1OC(C)c1nnc(SCC(=O)Nc2cc(F)ccc2C)n1-c1ccccc1
InChIInChI=1S/C26H25FN4O3S/c1-17-13-14-19(27)15-21(17)28-24(32)16-35-26-30-29-25(31(26)20-9-5-4-6-10-20)18(2)34-23-12-8-7-11-22(23)33-3/h4-15,18H,16H2,1-3H3,(H,28,32)
InChIKeyZXAFUKZAPQMLTB-UHFFFAOYSA-N
MW492.58 g/mol
LogP5.59
Rot. Bonds9

About N-(5-fluoro-2-methylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(5-fluoro-2-methylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 43869473) has the molecular formula C26H25FN4O3S and a molecular weight of 492.58 g/mol. Its IUPAC name is N-(5-fluoro-2-methylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-fluoro-2-methylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID43869473
Molecular FormulaC26H25FN4O3S
Molecular Weight492.58 g/mol
Exact Mass492.16
IUPAC NameN-(5-fluoro-2-methylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccccc1OC(C)c1nnc(SCC(=O)Nc2cc(F)ccc2C)n1-c1ccccc1
InChIInChI=1S/C26H25FN4O3S/c1-17-13-14-19(27)15-21(17)28-24(32)16-35-26-30-29-25(31(26)20-9-5-4-6-10-20)18(2)34-23-12-8-7-11-22(23)33-3/h4-15,18H,16H2,1-3H3,(H,28,32)
InChIKeyZXAFUKZAPQMLTB-UHFFFAOYSA-N
XLogP5.59
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 43869456
N-(3-acetamido-4-methylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869401
2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 43869469
2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 43869359
2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
CID 43869428
N-(2,4-dimethoxyphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869332
N-(2,5-dimethoxyphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869492
2-[[5-[1-(2-chlorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 43884974
N-(5-fluoro-2-methylphenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868124
N-(2,5-difluorophenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869800
N-(5-fluoro-2-methylphenyl)-2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43866870
2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869451

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-2-methylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(5-fluoro-2-methylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 43869473) is N-(5-fluoro-2-methylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(5-fluoro-2-methylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-fluoro-2-methylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccccc1OC(C)c1nnc(SCC(=O)Nc2cc(F)ccc2C)n1-c1ccccc1.
What is the InChIKey of N-(5-fluoro-2-methylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ZXAFUKZAPQMLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O3S/c1-17-13-14-19(27)15-21(17)28-24(32)16-35-26-30-29-25(31(26)20-9-5-4-6-10-20)18(2)34-23-12-8-7-11-22(23)33-3/h4-15,18H,16H2,1-3H3,(H,28,32).
What are the key properties of N-(5-fluoro-2-methylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(5-fluoro-2-methylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 492.58 g/mol, XLogP of 5.59, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-2-methylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 43869473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).